NMReDATA: Tools and applications.

Kuhn, Stefan; Wieske, Lianne H E; Trevorrow, Paul; Schober, Daniel; Schlörer, Nils E; Nuzillard, Jean-Marc; Kessler, Pavel; Junker, Jochen; Herráez, Angel; Farès, Christophe; Erdélyi, Mate; Jeannerat, Damien

Kuhn, Stefan; Wieske, Lianne H E; Trevorrow, Paul; Schober, Daniel; Schlörer, Nils E; Nuzillard, Jean-Marc; Kessler, Pavel; Junker, Jochen; Herráez, Angel; Farès, Christophe; Erdélyi, Mate; Jeannerat, Damien.

Afiliación

Kuhn S; School of Computer Science and Informatics, De Montfort University, Leicester, UK.
Wieske LHE; Department of Chemistry - BMC, Uppsala Universitet, Uppsala, Sweden.
Trevorrow P; Wiley, The Atrium, Chichester, UK.
Schober D; Ontology Development, MatterWaveSemantics, Südharz, Germany.
Schlörer NE; Leibniz Institute of Plant Biochemistry, Stress and Developmental Biology, Halle (Saale), Germany.
Nuzillard JM; Department of Chemistry, University of Cologne, Köln, Germany.
Kessler P; CNRS, ICMR UMR 7312, Université de Reims Champagne Ardenne, Reims, France.
Junker J; Bruker BioSpin GmbH, Rheinstetten, Germany.
Herráez A; Center for Technological Development in Public Health, Fundação Oswaldo Cruz - CDTS, Rio de Janeiro - RJ, Brazil.
Farès C; Department of Systems Biology, Universidad de Alcalá, Alcalá de Henares, Spain.
Erdélyi M; Abteilung NMR, Max-Planck-Institut für Kohlenforschung, Mülheim an der Ruhr, Germany.
Jeannerat D; Department of Chemistry - BMC, Uppsala Universitet, Uppsala, Sweden.

Magn Reson Chem ; 59(8): 792-803, 2021 Aug.

Article en En | MEDLINE | ID: mdl-33729627

RESUMEN

The nuclear magnetic resonance extracted data (NMReDATA) format has been proposed as a way to store, exchange, and disseminate nuclear magnetic resonance (NMR) data and physical and chemical metadata of chemical compounds. In this paper, we report on analytical workflows that take advantage of the uniform and standardized NMReDATA format. We also give access to a repository of sample data, which can serve for validating software packages that encode or decode files in NMReDATA format.

Asunto(s)

Espectroscopía de Resonancia Magnética/estadística & datos numéricos; Análisis de Datos; Programas Informáticos

Palabras clave

NMReDATA; chemical information; data standard; nuclear magnetic resonance (NMR); peak assignment

Texto completo

Imprimir

XML

PubMed Links

Buscar en Google

Texto completo: 1 Colección: 01-internacional Banco de datos: MEDLINE Asunto principal: Espectroscopía de Resonancia Magnética Idioma: En Revista: Magn Reson Chem Asunto de la revista: QUIMICA Año: 2021 Tipo del documento: Article

Texto completo

Imprimir

XML

PubMed Links

Buscar en Google